mcs07 / MolVSLinks
Molecule Validation and Standardization
☆172Updated 5 years ago
Alternatives and similar repositories for MolVS
Users that are interested in MolVS are comparing it to the libraries listed below
Sorting:
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated last year
- RDKit related blog posts, notebooks, and data.☆141Updated this week
- Scoring of shape and ESP similarity with RDKit☆221Updated 3 months ago
- ChEMBL database structure pipelines☆209Updated 10 months ago
- Some useful RDKit functions☆195Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆237Updated last month
- Simple package for fast molecular similarity searches☆137Updated 2 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆172Updated last month
- Simple RDKit molecule editor GUI using PySide☆154Updated 6 months ago
- A python package for chemical space visualization.☆145Updated 6 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- LillyMol Public Code☆105Updated 10 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆189Updated 5 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 3 months ago
- ☆100Updated 4 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆179Updated 3 years ago
- QSARtuna: QSAR model building with the optuna framework☆130Updated 8 months ago
- Python for chemoinformatics☆113Updated 4 years ago
- Benchmark set for relative free energy calculations.☆110Updated last year
- 3D molecular fingerprints☆130Updated 5 months ago
- CReM: chemically reasonable mutations framework☆237Updated 3 weeks ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆183Updated 3 years ago
- ☆164Updated 3 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆190Updated last year
- De Novo Drug Design with RNNs and Transformers☆145Updated 7 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆191Updated this week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆151Updated this week
- Interactive molecule viewer for 2D structures☆221Updated last year